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Preparation and Composition

Sputtering. Target : C-terminated SiC, T S = 673 K, potential: Tersoff x,y-axis: periodic boundary condition z-axis: open surface - 3072 Si atoms, 3072 C atoms (ME software) - 8000 Si atoms, 8000 C atoms (IMD software)

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Preparation and Composition

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  1. Sputtering Target: C-terminated SiC, TS = 673 K, potential: Tersoff x,y-axis: periodic boundary condition z-axis: open surface - 3072 Si atoms, 3072 C atoms (ME software) - 8000 Si atoms, 8000 C atoms (IMD software) Ar: energy: 50-1000 eV, potential: ZBL, angle: 180° - 1 Ar at random every 24 ps, ensemble: NTV, Nosé themostat (ME) - equilibriation at 673K using NPT-simulation 1 Ar on 9 coordinates for 50 thermically equi- valent samples using NVE ensemble (IMD) Deposition Substrate: 2592 Si atoms, TS = 673 K, potential: Tersoff x,y-axis: periodic boundary condition z-axis: open surface (ME) Si/C: 1 Si/C atom every 1.25 ps, incidence angle: 180°, energy: 2 eV Number of deposited atoms: 800 MD step: 1 fs, ensemble: NTV (ME) C Si 3 8 7 4 9 2 5 6 1 Sputter deposition of single layer Si-C-N films: molecular dynamics simulation and experimental validation of structure-property-correlations Molecular dynamics simulations Experimental results Preparation and Composition EMPA • RF magnetron sputtering from a SiC target in an Ar/N2 atmosphere (Ts = 800 °C, Us = 0 V) on Si and hard metal substrates with N2 gas flow variation (0-20 sccm) • Correlation of constitution, microstructure and properties Microstructure and surface topography Setup SAD AFM XRD Ar atoms (50-1000 eV) or Si/C atoms (2.0eV) 4.0 at.% N2 673 K Initial Temp. 4.3 nm 673 K Constant Temp. constant velocity = fixed atom position 8.8 at.% N2 3.2 nm 3.2 nm 10.0 at.% N2 39.6 at.% N2 Mechanical properties [1] J. Comas, C.B. Cooper, J. Appl. Phys. 37 (1966) 2820. Nanoindentation Conclusions As the first experimental step thin Si-C-N films have been deposited with systematic variation of the N2 flow rate and its influence on the constitution, the microstructure and the mechanical properties was investigated. At a low N2 content of 4.0 at.% in the film, a two-phase microstructure with nanocrystalline grains of 5-10 nm is formed with a hardness value of 45 GPa is formed. As the first simulation step the sputtering of a SiC-target at 673 K by argon was simulated using the Tersoff potential for the Si-C interaction and ZBL pair potential for the interaction with argon and the sputter yield and the and the ranges of Ar ions and sputtered Si and C atomswere determined as a function of the energy of the incident Ar atoms. Acknowledgement This work was supported by theGerman Science foundation (DFG)in the project ZI 1174/3-1/ SCHM 746/68-1

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